N-[5-(1,3-benzothiazol-2-yl)-2-pyridinyl]-1-(thiophene-2-carbonyl)piperidine-2-carboxamide

C23H20N4O2S2 — CID 112812455

About N-[5-(1,3-benzothiazol-2-yl)-2-pyridinyl]-1-(thiophene-2-carbonyl)piperidine-2-carboxamide

N-[5-(1,3-benzothiazol-2-yl)-2-pyridinyl]-1-(thiophene-2-carbonyl)piperidine-2-carboxamide (PubChem CID 112812455) has the molecular formula C23H20N4O2S2 and a molecular weight of 448.57 g/mol. Its IUPAC name is N-[5-(1,3-benzothiazol-2-yl)-2-pyridinyl]-1-(thiophene-2-carbonyl)piperidine-2-carboxamide.

Molecular Properties

• Compound Name: N-[5-(1,3-benzothiazol-2-yl)-2-pyridinyl]-1-(thiophene-2-carbonyl)piperidine-2-carboxamide
• PubChem CID: 112812455
• Molecular Formula: C23H20N4O2S2
• Molecular Weight: 448.57 g/mol
• Exact Mass: 448.10
• IUPAC Name: N-[5-(1,3-benzothiazol-2-yl)-2-pyridinyl]-1-(thiophene-2-carbonyl)piperidine-2-carboxamide
• SMILES: O=C(Nc1ccc(-c2nc3ccccc3s2)cn1)C1CCCCN1C(=O)c1cccs1
• InChI: InChI=1S/C23H20N4O2S2/c28-21(17-7-3-4-12-27(17)23(29)19-9-5-13-30-19)26-20-11-10-15(14-24-20)22-25-16-6-1-2-8-18(16)31-22/h1-2,5-6,8-11,13-14,17H,3-4,7,12H2,(H,24,26,28)
• InChIKey: AINLEJWUYREGGL-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 75.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	448.57
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[5-(1,3-benzothiazol-2-yl)-2-pyridinyl]-1-(thiophene-2-carbonyl)piperidine-2-carboxamide?

The IUPAC name of N-[5-(1,3-benzothiazol-2-yl)-2-pyridinyl]-1-(thiophene-2-carbonyl)piperidine-2-carboxamide (CID 112812455) is N-[5-(1,3-benzothiazol-2-yl)-2-pyridinyl]-1-(thiophene-2-carbonyl)piperidine-2-carboxamide.

What is the SMILES notation for N-[5-(1,3-benzothiazol-2-yl)-2-pyridinyl]-1-(thiophene-2-carbonyl)piperidine-2-carboxamide?

The canonical SMILES for N-[5-(1,3-benzothiazol-2-yl)-2-pyridinyl]-1-(thiophene-2-carbonyl)piperidine-2-carboxamide is O=C(Nc1ccc(-c2nc3ccccc3s2)cn1)C1CCCCN1C(=O)c1cccs1.

What is the InChIKey of N-[5-(1,3-benzothiazol-2-yl)-2-pyridinyl]-1-(thiophene-2-carbonyl)piperidine-2-carboxamide?

The InChIKey is AINLEJWUYREGGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O2S2/c28-21(17-7-3-4-12-27(17)23(29)19-9-5-13-30-19)26-20-11-10-15(14-24-20)22-25-16-6-1-2-8-18(16)31-22/h1-2,5-6,8-11,13-14,17H,3-4,7,12H2,(H,24,26,28).

What are the key properties of N-[5-(1,3-benzothiazol-2-yl)-2-pyridinyl]-1-(thiophene-2-carbonyl)piperidine-2-carboxamide?

N-[5-(1,3-benzothiazol-2-yl)-2-pyridinyl]-1-(thiophene-2-carbonyl)piperidine-2-carboxamide has a molecular weight of 448.57 g/mol, XLogP of 5.05, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-(1,3-benzothiazol-2-yl)-2-pyridinyl]-1-(thiophene-2-carbonyl)piperidine-2-carboxamide is sourced from PubChem (CID 112812455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).